44142062 -OEChem-03282422333D 41 45 0 0 0 0 0 0 0999 V2000 4.8404 -1.3251 1.6365 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9309 -1.5776 -0.4977 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0112 -4.2299 -0.5175 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4624 1.4041 -0.0609 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7369 3.4216 0.0995 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1433 3.4157 0.2268 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7108 2.0936 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8472 1.1195 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9590 1.3366 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7808 2.0774 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3048 -0.5148 0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2596 0.3675 0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1923 -0.7481 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1511 2.0726 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9792 -0.0675 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9276 -0.6590 -0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 0.9724 -1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5396 0.0714 -1.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3791 -0.0303 0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3507 1.3658 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2193 -2.1819 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8698 -1.9958 0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9368 4.0171 0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2765 -3.1397 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2562 -2.8955 -0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8046 -4.3701 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8591 2.6746 0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7325 2.8121 -0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4363 0.5230 -0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7785 0.4695 1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0608 -0.6431 -0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1584 1.5572 -2.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0327 -0.0454 -2.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3482 -0.5215 0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2934 1.9043 0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6812 -3.0751 0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8387 -1.7940 1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9373 5.0991 0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3298 -2.9678 0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1913 -2.6308 -1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4649 -5.3864 0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 22 1 0 0 0 0 2 16 1 0 0 0 0 2 22 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 29 1 0 0 0 0 5 10 2 0 0 0 0 5 23 1 0 0 0 0 6 14 1 0 0 0 0 6 23 2 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 12 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 30 1 0 0 0 0 13 15 2 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 14 20 1 0 0 0 0 15 31 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 24 1 0 0 0 0 21 25 2 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 26 2 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > 44142062 > 0.8 > 2 43 25 33 30 41 45 3 29 34 40 7 27 32 36 20 44 26 9 46 23 42 8 24 38 28 10 37 17 4 39 5 35 31 19 15 1 22 12 21 11 18 6 16 13 14 > 36 1 -0.36 10 0.41 11 0.08 12 -0.15 13 0.05 14 0.31 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.05 22 0.56 23 0.47 24 -0.15 25 -0.01 26 -0.01 29 0.4 3 -0.28 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 38 0.15 39 0.15 4 -0.87 40 0.15 41 0.15 5 -0.62 6 -0.62 7 0.51 8 -0.14 > 4.6 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 3 4 5 10 cation 3 5 6 23 cation 5 1 2 11 16 22 rings 5 3 21 24 25 26 rings 6 5 6 9 10 14 23 rings 6 8 11 12 16 17 18 rings 6 9 13 14 15 19 20 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 02A18DEE00000002 > 78.2499 > 56.15 > 10483366 6 18338500986284313807 10622 236 18113890555464388946 10693767 8 17552621957718874303 10928967 22 18265630942304059970 10940486 97 18261683571444207852 11186622 123 18335421326480406930 11796584 16 18268996393483994222 12174731 88 17899118431011173154 12969540 37 17688869057290746045 12990986 174 18411698820106851488 13631057 29 18195536002734569108 13726171 33 17983893152645525708 14508693 111 18115013238609246650 14844126 61 18408605842553489467 14866123 147 18412830192567173827 15042514 8 18411421735140735233 15250474 111 18334293146120282634 15320294 125 18043241341279535786 15439362 3 16895388391903793261 15484559 13 14067086049125657308 15927050 60 17766277579743251157 16719943 64 18338516309952236793 17492 89 18267021845876834294 19958102 18 18191862323320543860 20775530 9 18054799652334090519 21133410 58 17693359445768474759 21703447 108 18125714844963811840 22440779 20 15549719441378991324 23536364 44 18266716122485332247 23559900 14 18412819205202840112 23569914 152 17910639333486863975 238918 7 17988927721714871446 3383291 50 18412542081739383851 338550 245 18189904119488036846 3882209 13 17407358865932759750 397830 11 18271789213559518786 4394409 98 18116984504012540421 44062 13 18411703192299455051 463206 1 18334859436972737274 50080093 196 17606663739580594762 508706 21 18271534091447647094 5104073 3 18130792299318719648 5309563 4 17690008151020915851 5385378 56 17475805251806061481 559249 180 18116151060760064496 56633871 153 18269284607191033251 602551 16 18340767031935190528 613672 6 18051672632580075419 6201320 77 16952558994324026043 70251023 43 17831582351219871771 7970288 3 18195243558047686215 9981440 41 18049166566829707577 > 502.52 13.09 5.41 1.01 16.13 1.89 0.11 9.14 0.03 -8.38 -0.19 1.53 0.21 -1.55 > 1140.726 > 261.9 > 2 5 10 $$$$